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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -340.260146 |
| Energy at 298.15K | |
| HF Energy | -339.332219 |
| Nuclear repulsion energy | 228.379089 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3384 | 3188 | 0.30 | |||
| 2 | A1 | 1941 | 1829 | 548.68 | |||
| 3 | A1 | 1681 | 1584 | 1.26 | |||
| 4 | A1 | 1218 | 1148 | 139.54 | |||
| 5 | A1 | 1143 | 1077 | 26.10 | |||
| 6 | A1 | 902 | 850 | 34.78 | |||
| 7 | A1 | 739 | 697 | 1.50 | |||
| 8 | A2 | 764 | 720 | 0.00 | |||
| 9 | A2 | 559 | 527 | 0.00 | |||
| 10 | B1 | 770 | 726 | 1.07 | |||
| 11 | B1 | 708 | 667 | 86.79 | |||
| 12 | B1 | 245 | 231 | 1.56 | |||
| 13 | B2 | 3360 | 3165 | 9.08 | |||
| 14 | B2 | 1392 | 1312 | 22.95 | |||
| 15 | B2 | 1121 | 1056 | 64.22 | |||
| 16 | B2 | 1071 | 1009 | 79.59 | |||
| 17 | B2 | 905 | 853 | 0.83 | |||
| 18 | B2 | 522 | 492 | 0.02 |
| A | B | C |
|---|---|---|
| 0.31031 | 0.13820 | 0.09561 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.986 |
| O3 | 0.000 | 1.112 | -0.024 |
| O4 | 0.000 | -1.112 | -0.024 |
| C5 | 0.000 | 0.668 | -1.334 |
| C6 | 0.000 | -0.668 | -1.334 |
| H7 | 0.000 | 1.415 | -2.110 |
| H8 | 0.000 | -1.415 | -2.110 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1998 | 1.3762 | 1.3762 | 2.2226 | 2.2226 | 3.2230 | 3.2230 | O2 | 1.1998 | 2.2972 | 2.2972 | 3.3862 | 3.3862 | 4.3331 | 4.3331 | O3 | 1.3762 | 2.2972 | 2.2249 | 1.3832 | 2.2101 | 2.1075 | 3.2767 | O4 | 1.3762 | 2.2972 | 2.2249 | 2.2101 | 1.3832 | 3.2767 | 2.1075 | C5 | 2.2226 | 3.3862 | 1.3832 | 2.2101 | 1.3355 | 1.0771 | 2.2224 | C6 | 2.2226 | 3.3862 | 2.2101 | 1.3832 | 1.3355 | 2.2224 | 1.0771 | H7 | 3.2230 | 4.3331 | 2.1075 | 3.2767 | 1.0771 | 2.2224 | 2.8296 | H8 | 3.2230 | 4.3331 | 3.2767 | 2.1075 | 2.2224 | 1.0771 | 2.8296 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.311 | C1 | O4 | C6 | 107.311 | |
| O2 | C1 | O3 | 126.063 | O2 | C1 | O4 | 126.063 | |
| O3 | C1 | O4 | 107.873 | O3 | C5 | C6 | 108.752 | |
| O3 | C5 | H7 | 117.334 | O4 | C6 | C5 | 108.752 | |
| O4 | C6 | H8 | 117.334 | C5 | C6 | H8 | 133.914 | |
| C6 | C5 | H7 | 133.914 |